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Band offset of GaAs/AlxGa1-xAs heterojunctions from atomistic first principles | | Yin Wang
; Ferdows Zahid
; Yu Zhu
; Lei Liu
; Jian Wang
; Hong Guo
; | | Date: |
5 Apr 2013 | | Abstract: | Using an atomistic first principles approach, we investigate the band offset
of the GaAs/AlxGa1-xAs heterojunctions for the entire range of the Al doping
concentration 0<x<=1. We apply the coherent potential approach to handle the
configuration average of Al doping and a recently proposed semi-local exchange
potential to accurately determine the band gaps of the materials. The
calculated band structures of the GaAs, AlAs crystals and band gaps of the
GaAs/AlxGa1-xAs alloys, are in very good agreement with the experimental
results. We predict that valence band offset of the GaAs/AlxGa1-xAs
heterojunction scales with the Al concentration x in a linear fashion as
VBO(x)~0.587 x, and the conduction band offset scales with x in a nonlinear
fashion. Quantitative comparisons to the corresponding experimental data are
made. | | Source: | arXiv, 1304.1686 | | Services: | Forum | Review | PDF | Favorites | |
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